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//
// Copyright (C) 2024 Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <catch2/catch_all.hpp>
#include "RDGeneral/test.h"
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolProcessing/MolProcessing.h>
#include <RDGeneral/RDLog.h>
using namespace RDKit;
TEST_CASE("getFingerprintsForMolsInFile") {
std::string dirName = getenv("RDBASE");
dirName += "/Data/NCI/";
SECTION("SDF") {
std::string fileName = dirName + "first_200.props.sdf";
auto res = MolProcessing::getFingerprintsForMolsInFile<>(fileName);
CHECK(res.size() == 200);
for (auto i = 0u; i < res.size(); ++i) {
INFO(i);
CHECK(res[i]);
}
}
SECTION("SMILES") {
std::string fileName = dirName + "first_5K.smi";
GeneralMolSupplier::SupplierOptions options;
options.titleLine = false;
boost::logging::disable_logs("rdApp.*");
{
auto res =
MolProcessing::getFingerprintsForMolsInFile<>(fileName, options);
CHECK(res.size() == 4999);
}
{
RDKit::GeneralMolSupplier::SupplierOptions options;
options.numWriterThreads = 1;
options.titleLine = false;
auto res = RDKit::MolProcessing::getFingerprintsForMolsInFile<>(fileName,
options);
CHECK(res.size() == 4999);
}
}
}
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